A time-dependent density functional theory study of the structure and electronic spectroscopy of the group 7 mixed-metal carbonyls: MnTc(CO) _(10), MnRe(CO) _(10), and TcRe(CO) _(10)

摘要

A detailed study of the structure, infrared, and electronic spectra of the mixed-metal group 7 carbonyls MnTc(CO) _(10), MnRe(CO) _(10), and TcRe(CO) _(10) is presented using density functional theory, and time-dependent density functional theory, with a variety of modern density functionals. Long-range corrected density functionals are needed to accurately model the transitions in such complexes, and through calibration with data for known bimetallic carbonyls, DFT and TD-DFT can be used to predict the behavior of their as yet elusive counterparts.